benzyl 2,4-dioxo-1H,2H,3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxylate

• ChemBase ID: 53154
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: C1Cc2c(CCN1C(=O)OCc1ccccc1)c(=O)[nH]c(=O)[nH]2
• Canonical SMILES: O=c1[nH]c2CCN(CCc2c(=O)[nH]1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H17N3O4/c20-14-12-6-8-19(9-7-13(12)17-15(21)18-14)16(22)23-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,17,18,20,21)
• InChIKey: AWRLIPKSEFZOCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2,4-dioxo-1H,2H,3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxylate
• IUPAC Traditional name: benzyl 2,4-dioxo-1H,3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxylate
• Synonyms: Benzyl 2,4-dioxo-3,4,5,6,8,9-hexahydro-1H-pyrimido[4,5-d]azepine-7(2H)-carboxylate

Database IDs

• CAS Number: 1207369-43-4
• MDL Number: MFCD17011870
• PubChem SID: 162057917
• PubChem CID: 49758009

CALCULATED PROPERTIES

• Acid pKa: 9.697577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.56122696
• LogD (pH = 7.4): 0.55909586
• Log P: 0.5612542
• Molar Refractivity: 83.0572 cm^3
• Polarizability: 31.420507 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%